[(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate

C47H59NO7 — CID 59888012

About [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate

[(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate (PubChem CID 59888012) has the molecular formula C47H59NO7 and a molecular weight of 749.99 g/mol. Its IUPAC name is [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate.

Molecular Properties

• Compound Name: [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate
• PubChem CID: 59888012
• Molecular Formula: C47H59NO7
• Molecular Weight: 749.99 g/mol
• Exact Mass: 749.43
• IUPAC Name: [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate
• SMILES: C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C=C(\C)C(OC(C)=O)C(C)=O)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O
• InChI: InChI=1S/C47H59NO7/c1-23(2)37-40(53)35-34-28(31-22-43(6,7)55-44(8,9)36(31)39(34)52)21-29-30-20-27-15-16-32-45(10,18-13-14-24(3)41(25(4)49)54-26(5)50)33(51)17-19-46(32,11)47(27,12)42(30)48(37)38(29)35/h13-14,18,21-22,27,32-33,36-37,39,41,51-52H,1,15-17,19-20H2,2-12H3/b18-13+,24-14+/t27?,32-,33-,36?,37-,39+,41?,45-,46-,47+/m0/s1
• InChIKey: UZJOKDWEWXKXTQ-YSKLASPXSA-N
• XLogP: 8.62
• TPSA: 115.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.99
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate?

The IUPAC name of [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate (CID 59888012) is [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate.

What is the SMILES notation for [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate?

The canonical SMILES for [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate is C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C=C(\C)C(OC(C)=O)C(C)=O)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O.

What is the InChIKey of [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate?

The InChIKey is UZJOKDWEWXKXTQ-YSKLASPXSA-N. The full InChI is InChI=1S/C47H59NO7/c1-23(2)37-40(53)35-34-28(31-22-43(6,7)55-44(8,9)36(31)39(34)52)21-29-30-20-27-15-16-32-45(10,18-13-14-24(3)41(25(4)49)54-26(5)50)33(51)17-19-46(32,11)47(27,12)42(30)48(37)38(29)35/h13-14,18,21-22,27,32-33,36-37,39,41,51-52H,1,15-17,19-20H2,2-12H3/b18-13+,24-14+/t27?,32-,33-,36?,37-,39+,41?,45-,46-,47+/m0/s1.

What are the key properties of [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate?

[(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate has a molecular weight of 749.99 g/mol, XLogP of 8.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6E)-7-[(3S,4S,7S,8S,9R,24S,28S)-7,24-dihydroxy-3,4,8,20,20,22,22-heptamethyl-27-oxo-28-prop-1-en-2-yl-21-oxa-1-azaoctacyclo[13.13.1.02,14.03,12.04,9.017,25.018,23.026,29]nonacosa-2(14),15,17(25),18,26(29)-pentaen-8-yl]-4-methyl-2-oxohepta-4,6-dien-3-yl] acetate is sourced from PubChem (CID 59888012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).